5YCJ

Ancestral myoglobin aMbWb' of Basilosaurus relative (polyphyly) imidazole-ligand

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL26B1
Synchrotron site	SPring-8
Beamline	BL26B1
Temperature [K]	100
Detector technology	CCD
Collection date	2015-09-26
Detector	RAYONIX MX225-HS
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	39.200, 69.120, 108.380
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.973 - 1.580
R-factor	0.1535
Rwork	0.152
R-free	0.18340
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ycj
RMSD bond length	0.014
RMSD bond angle	1.453
Data reduction software	iMOSFLM
Data scaling software	SCALA
Phasing software	PHENIX
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.000	1.670
High resolution limit [Å]	1.580	1.580
Rmerge	0.071	0.112
Number of reflections	41217	5908
<I/σ(I)>	29.4	25.3
Completeness [%]	99.9	100
Redundancy	12.3	10.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9	291	0.1 M MIB buffer (25 mM sodium malonate dibasic monohydrate, 37.5 mM boric acid, 37.5 mM imidazole pH 9.0), 25 % (w/v) PEG1500, 2% (w/v) aMbWb'